CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07575_p0 (7038)

Formula C₁₇H₂₂N₂O

MW 270.37

InChIKey GZBLEJZADHZBBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.8879

PSA 72.27

MR 81.6996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.34552

PM7_Total_Energy_ev -3052.4196

PM7_Electronic_Energy_ev -22756.39947

PM7_Dipole_Debye 3.52735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev 0.047

PM7_COSMO_Area_square_ang 313.71

PM7_COSMO_Volue_cubic_ang 359.78

PM7_Electron_Affinity_ev -0.047

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 2.289736357800128

OPENEYE_Name (2~{S},4~{S})-2,4-diamino-1,5-diphenyl-pentan-3-ol

SMILES c1ccc(cc1)CC(C(C(Cc2ccccc2)N)O)N

Canonical_SMILES O[C@@H]([C@H](Cc1ccccc1)N)[C@H](Cc1ccccc1)N

InChI 1/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2

InChI_3D 1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/rA:42cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13;s14;s15s16;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;/rC:;0,10.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,9.5233,0;.8675,9.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5181,0;.8675,8.5181,0;0,2.0104,0;0,8.0104,0;0,3.0104,0;0,7.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-1,4.0104,0;-1,6.0104,0;1,5.0104,0;0,-.5,0;0,10.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,9.7739,0;1.3001,9.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,8.2694,0;1.3012,8.2694,0;-.5,3.0104,0;.5,3.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,4.0104,0;.5,6.0104,0;-.5,5.0104,0;-1.25,3.5774,0;-1.25,4.4434,0;-1.25,6.4434,0;-1.25,5.5774,0;1.25,4.5774,0;

Duplicates DB07575_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p0.sdf

Formula	C₁₇H₂₂N₂O
MW	270.37
InChIKey	GZBLEJZADHZBBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.8879
PSA	72.27
MR	81.6996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.34552
PM7_Total_Energy_ev	-3052.4196
PM7_Electronic_Energy_ev	-22756.39947
PM7_Dipole_Debye	3.52735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	0.047
PM7_COSMO_Area_square_ang	313.71
PM7_COSMO_Volue_cubic_ang	359.78
PM7_Electron_Affinity_ev	-0.047
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	2.289736357800128
OPENEYE_Name	(2~{S},4~{S})-2,4-diamino-1,5-diphenyl-pentan-3-ol
SMILES	c1ccc(cc1)CC(C(C(Cc2ccccc2)N)O)N
Canonical_SMILES	O[C@@H]([C@H](Cc1ccccc1)N)[C@H](Cc1ccccc1)N
InChI	1/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2
InChI_3D	1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/rA:42cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13;s14;s15s16;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;/rC:;0,10.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,9.5233,0;.8675,9.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5181,0;.8675,8.5181,0;0,2.0104,0;0,8.0104,0;0,3.0104,0;0,7.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-1,4.0104,0;-1,6.0104,0;1,5.0104,0;0,-.5,0;0,10.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,9.7739,0;1.3001,9.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,8.2694,0;1.3012,8.2694,0;-.5,3.0104,0;.5,3.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,4.0104,0;.5,6.0104,0;-.5,5.0104,0;-1.25,3.5774,0;-1.25,4.4434,0;-1.25,6.4434,0;-1.25,5.5774,0;1.25,4.5774,0;
Duplicates	DB07575_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07575_p0.sdf